(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C21H27NO7 — CID 10287603

IUPAC(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H27NO7/c1-12-6-7-17(25)20(27)16(24)5-3-4-14-10-15(22-8-9-23)11-18(26)19(14)21(28)29-13(12)2/h3-4,6-7,10-13,16,20,22-24,26-27H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13+,16+,20+/m1/s1
InChIKeyQOOIBMDGLSHHAN-UGPLPDIRSA-N
MW405.45 g/mol
LogP1.24
Rot. Bonds3

About (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 10287603) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID10287603
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESC[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C
InChIInChI=1S/C21H27NO7/c1-12-6-7-17(25)20(27)16(24)5-3-4-14-10-15(22-8-9-23)11-18(26)19(14)21(28)29-13(12)2/h3-4,6-7,10-13,16,20,22-24,26-27H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13+,16+,20+/m1/s1
InChIKeyQOOIBMDGLSHHAN-UGPLPDIRSA-N
XLogP1.24
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 10287603) is (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is C[C@@H]1/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(NCCO)cc(O)c2C(=O)O[C@H]1C.
What is the InChIKey of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is QOOIBMDGLSHHAN-UGPLPDIRSA-N. The full InChI is InChI=1S/C21H27NO7/c1-12-6-7-17(25)20(27)16(24)5-3-4-14-10-15(22-8-9-23)11-18(26)19(14)21(28)29-13(12)2/h3-4,6-7,10-13,16,20,22-24,26-27H,5,8-9H2,1-2H3/b4-3+,7-6-/t12-,13+,16+,20+/m1/s1.
What are the key properties of (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 405.45 g/mol, XLogP of 1.24, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z,9S,10S,12E)-9,10,18-trihydroxy-16-(2-hydroxyethylamino)-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 10287603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).